Structural and Spectroscopic Characterization of N-(2-Amino-4,5-Dichlorophenyl)-N-(Phenylsulfonyl)Benzenesulfonamide: a Joint Experimental and Quantum Chemical Study

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dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.contributor.authorOzdemir, Namik
dc.contributor.authorDayan, Osman
dc.date.accessioned2025-01-27T21:03:37Z
dc.date.available2025-01-27T21:03:37Z
dc.date.issued2019
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe new sulfonamide compound (C18H14Cl2N2O4S2) has been isolated from the reaction of 4,5-dichloro-1,2-diaminobenzen and benzensulfonyl chloride in the presence triethylamine in THF. X-ray diffraction, Hirshfeld surface analysis, FT-IR, NMR, and UV-vis spectroscopies were applied to characterize the composition and crystal structure of the compound. The molecular structure in the ground state was optimized using density functional theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set and compared with the results of X-ray diffraction. The theoretical equivalents of all the experimental spectroscopic data together with the molecular electrostatic potential and frontier orbitals were also obtained at the same level and discussed. In general, an acceptable agreement is seen between the experimental and theoretical ones.
dc.description.sponsorshipCanakkale Onsekiz Mart University Scientific Research Project Commission [BAP-FBA-2018-1364]; Ondokuz Mayis University [PYO.FEN.1906.19.001]
dc.description.sponsorshipThis research has been supported by Canakkale Onsekiz Mart University Scientific Research Project Commission (Project No: BAP-FBA-2018-1364) and Ondokuz Mayis University (Project No: PYO.FEN.1906.19.001). We also acknowledge Amasya University, Turkey, for accessing to GaussView 5.0 and Gaussian 09W program packages.
dc.identifier.doi10.1007/s13538-019-00709-x
dc.identifier.endpage845
dc.identifier.issn0103-9733
dc.identifier.issn1678-4448
dc.identifier.issue6
dc.identifier.scopus2-s2.0-85075151201
dc.identifier.scopusqualityQ3
dc.identifier.startpage836
dc.identifier.urihttps://doi.org/10.1007/s13538-019-00709-x
dc.identifier.urihttps://hdl.handle.net/20.500.12428/27368
dc.identifier.volume49
dc.identifier.wosWOS:000491400800001
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofBrazilian Journal of Physics
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WoS_20250125
dc.subjectCrystal structure
dc.subjectHirshfeld surface
dc.subjectFT-IR
dc.subjectNMR
dc.subjectUV-vis
dc.subjectDFT
dc.titleStructural and Spectroscopic Characterization of N-(2-Amino-4,5-Dichlorophenyl)-N-(Phenylsulfonyl)Benzenesulfonamide: a Joint Experimental and Quantum Chemical Study
dc.typeArticle

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